3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate

C23H26N2O4 — CID 145309128

IUPAC3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
SMILESCC(=O)NCCc1cc(C=O)c2c(c1)CCN2CCCOC(=O)c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-17(27)24-10-8-18-14-20-9-12-25(22(20)21(15-18)16-26)11-5-13-29-23(28)19-6-3-2-4-7-19/h2-4,6-7,14-16H,5,8-13H2,1H3,(H,24,27)
InChIKeyABICXGIYLHPWMU-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.79
Rot. Bonds9

About 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate

3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 145309128) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID145309128
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
SMILESCC(=O)NCCc1cc(C=O)c2c(c1)CCN2CCCOC(=O)c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-17(27)24-10-8-18-14-20-9-12-25(22(20)21(15-18)16-26)11-5-13-29-23(28)19-6-3-2-4-7-19/h2-4,6-7,14-16H,5,8-13H2,1H3,(H,24,27)
InChIKeyABICXGIYLHPWMU-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309157
3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 71609511
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 146157402
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70979179
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 18360864
3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309123
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
4-(2-phenylethylamino)butyl benzoate
CID 70832782
1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine
CID 144676184
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene
CID 160585629

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate (CID 145309128) is 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate is CC(=O)NCCc1cc(C=O)c2c(c1)CCN2CCCOC(=O)c1ccccc1.
What is the InChIKey of 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is ABICXGIYLHPWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17(27)24-10-8-18-14-20-9-12-25(22(20)21(15-18)16-26)11-5-13-29-23(28)19-6-3-2-4-7-19/h2-4,6-7,14-16H,5,8-13H2,1H3,(H,24,27).
What are the key properties of 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate?
3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 394.47 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 145309128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).